Chemoinformaics analysis of 2-Hydroxyphenylpropanoic acid
Molecular Weight | 166.176 | nRot | 2 |
Heavy Atom Molecular Weight | 156.096 | nRig | 7 |
Exact Molecular Weight | 166.063 | nRing | 1 |
Solubility: LogS | -0.956 | nHRing | 0 |
Solubility: LogP | 1.581 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.1039 |
nHD | 2 | BPOL | 10.9001 |
QED | 0.701 |
Synth | 2.341 |
Natural Product Likeliness | 0.273 |
NR-PPAR-gamma | 0.862 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.006 |
CACO-2 | -4.891 |
MDCK | 0.0000286 |
BBB | 0.23 |
PPB | 0.872496 |
VDSS | 0.326 |
FU | 0.0942521 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.28 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.08 |
CL | 2.122 |
T12 | 0.887 |
hERG | 0.01 |
Ames | 0.014 |
ROA | 0.456 |
SkinSen | 0.29 |
Carcinogencity | 0.093 |
EI | 0.955 |
Respiratory | 0.36 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.880056 |